4JLT

Crystal structure of P450 2B4(H226Y) in complex with paroxetine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-11
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 31 2 1
Unit cell lengths	90.760, 90.760, 153.681
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.600 - 2.140
R-factor	0.19
Rwork	0.187
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mvr
RMSD bond length	0.024
RMSD bond angle	1.904
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.600	2.250
High resolution limit [Å]	2.137	2.137
Rmerge	0.064	0.444
Number of reflections	41055
<I/σ(I)>	8.2	1.7
Completeness [%]	99.6	99.4
Redundancy	11.1	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1 M HEPES, 2M Ammonium Sulfate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K